6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one

C19H14N2O3S — CID 7755416

IUPAC6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CSc3ccc4ccccc4n3)cc2N1
InChIInChI=1S/C19H14N2O3S/c22-16(13-5-7-17-15(9-13)20-18(23)10-24-17)11-25-19-8-6-12-3-1-2-4-14(12)21-19/h1-9H,10-11H2,(H,20,23)
InChIKeyHCULFGHALNWAGS-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.54
Rot. Bonds4

About 6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one

6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one (PubChem CID 7755416) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one
PubChem CID7755416
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CSc3ccc4ccccc4n3)cc2N1
InChIInChI=1S/C19H14N2O3S/c22-16(13-5-7-17-15(9-13)20-18(23)10-24-17)11-25-19-8-6-12-3-1-2-4-14(12)21-19/h1-9H,10-11H2,(H,20,23)
InChIKeyHCULFGHALNWAGS-UHFFFAOYSA-N
XLogP3.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one
CID 27245806
6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one
CID 2634224
6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
CID 2127157
6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 6487542
6-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 18080499
6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2108759
6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 9474823
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836421
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 43815973
6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 4817943
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356

Frequently Asked Questions

What is the IUPAC name of 6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one (CID 7755416) is 6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)CSc3ccc4ccccc4n3)cc2N1.
What is the InChIKey of 6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is HCULFGHALNWAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c22-16(13-5-7-17-15(9-13)20-18(23)10-24-17)11-25-19-8-6-12-3-1-2-4-14(12)21-19/h1-9H,10-11H2,(H,20,23).
What are the key properties of 6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one?
6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 350.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 7755416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).